MMsINC Database Search


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MMsINC code: MMs01016301

Type: Neutral
Formula: C₂₃H₂₁N₃O₂

SMILES:

O(CCn1c2c(nc1CNC(=O)c1ccccc1)cccc2)c1ccccc1

InChI:

InChI=1/C23H21N3O2/c27-23(18-9-3-1-4-10-18)24-17-22-25-20-13-7-8-14-21(20)26(22)15-16-28-19-11-5-2-6-12-19/h1-14H,15-17H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4076 kcal/mol

Physical Properties
Molecular Weight: 371.44 g/mol	logS: -5.28916	SlogP: 4.5781	Reactive groups: 0

Topological Properties
Globularity: 0.170538	Sterimol/B1: 2.63752	Sterimol/B2: 2.9416	Sterimol/B3: 5.45131
Sterimol/B4: 9.61203	Sterimol/L: 15.6015

Surface and Volume Properties
Accessible surface: 658.365	Positive charged surface: 374.093	Negative charged surface: 284.272	Volume: 368.5
Hydrophobic surface: 582.29	Hydrophilic surface: 76.075

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.